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Information card for entry 7230742
Preview
| Coordinates | 7230742.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H12 O4 |
|---|---|
| Calculated formula | C13 H12 O4 |
| Title of publication | Development of pharmaceutically relevant bio-based intermediates though aldol condensation and Claisen–Schmidt reactions of dihydrolevoglucosenone (Cyrene®) |
| Authors of publication | Hughes, Liam; McElroy, Con R.; Whitwood, Adrian C.; Hunt, Andrew J. |
| Journal of publication | Green Chemistry |
| Year of publication | 2018 |
| Journal volume | 20 |
| Journal issue | 19 |
| Pages of publication | 4423 |
| a | 9.50457 ± 0.00013 Å |
| b | 9.59528 ± 0.00011 Å |
| c | 11.4776 ± 0.00013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1046.75 ± 0.02 Å3 |
| Cell temperature | 110.1 ± 0.14 K |
| Ambient diffraction temperature | 110.1 ± 0.14 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0257 |
| Residual factor for significantly intense reflections | 0.0244 |
| Weighted residual factors for significantly intense reflections | 0.0604 |
| Weighted residual factors for all reflections included in the refinement | 0.0615 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7230742.cif |
| 230100 | 2019-11-17 | cif/ Updating files of 7230738, 7230739, 7230740, 7230741, 7230742, 7230743, 7230744, 7230745 Original log message: Adding full bibliography for 7230738--7230745.cif. |
7230742.cif |
| 207978 | 2018-05-25 | cif/ Adding structures of 7230738, 7230739, 7230740, 7230741, 7230742, 7230743, 7230744, 7230745 via cif-deposit CGI script. |
7230742.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.